Abstract
The total spin number S is not a 'good quantum number for' the Heisenberg model with single- ion anisotropy, so the Hamiltonian eigenstates with different S may form linear combinations. Sometimes it is assumed that S can be used as an 'approximate quantum number', though some results show that mixing of S- states is important in investigations of magnetic molecules. Some small spin systems with the dihedral symmetry are analyzed to investigate different schemes of mixing and its dependence on the anisotropy parameter. The results show various behavior of the magnetic state mixing. The mean (over a state) value of total spin is quite stable for the ground state, but in other cases this dependence is nonlinear and sometimes non-monotonic.
Highlights
Investigation of molecules containing magnetic centers is one of the most important topics in contemporary physics and chemistry [1]
Two basic conditions have to be satisfied by a molecule to be an SMM: i) a high-spin ground state (GS) and ii) a large zero-field splitting [5]
The single-ion anisotropy terms do not commute with the square of S = j s j, so the total spin number cannot be used as an additional label of states or levels
Summary
Investigation of molecules containing magnetic centers is one of the most important topics in contemporary physics and chemistry [1]. Two basic conditions have to be satisfied by a molecule to be an SMM: i) a high-spin ground state (GS) and ii) a large zero-field splitting [5]. The latter one is mainly caused by magnetic anisotropy resulting from the singleion anisotropies determined by organic ligands, their geometry near the metal centers etc. The single-ion anisotropy terms do not commute with the square of S = j s j, so the total spin number cannot be used as an additional label of states or levels. The aim of this work is to investigate eigenstates of the Heisenberg Hamiltonian containing the single-ion anisotropy term, especially a dependence of S2 on the anisotropy parameter
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